(1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 486865
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c1(sc(nc1CC)C)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)C
• InChI: InChI=1S/C18H25N5S/c1-3-16-17(24-13(2)21-16)12-22-9-14-5-6-15(22)11-23(10-14)18-19-7-4-8-20-18/h4,7-8,14-15H,3,5-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: VKOWPUVWYRAETJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22130345
• LogD (pH = 7.4): 1.5126257
• Log P: 2.724447
• 摩尔折射率: 98.2326 cm^3
• 极化性: 37.208843 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.37
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4